USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 HIS : no HD1:sc= -46! C(o=-55!,f=-46!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -8.77! USER MOD Single : A 14 THR OG1 : rot -175:sc= 1.01 USER MOD Single : A 17 ASN : amide:sc= -0.0786 X(o=-0.079,f=-0.3) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0915 USER MOD Single : A 32 MET CE :methyl 144:sc= -2.25 (180deg=-5.57!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.951 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -7.992 -3.280 -2.571 1.00 0.00 N ATOM 145 CA ARG A 12 -7.134 -4.451 -2.422 1.00 0.00 C ATOM 146 C ARG A 12 -7.180 -4.998 -0.997 1.00 0.00 C ATOM 147 O ARG A 12 -6.752 -4.334 -0.055 1.00 0.00 O ATOM 148 CB ARG A 12 -5.690 -4.108 -2.801 1.00 0.00 C ATOM 149 CG ARG A 12 -5.022 -5.160 -3.673 1.00 0.00 C ATOM 150 CD ARG A 12 -5.507 -5.084 -5.112 1.00 0.00 C ATOM 151 NE ARG A 12 -4.397 -5.074 -6.064 1.00 0.00 N ATOM 152 CZ ARG A 12 -4.524 -5.380 -7.352 1.00 0.00 C ATOM 153 NH1 ARG A 12 -5.706 -5.722 -7.849 1.00 0.00 N ATOM 154 NH2 ARG A 12 -3.464 -5.343 -8.148 1.00 0.00 N ATOM 0 HA ARG A 12 -7.509 -5.222 -3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.678 -3.153 -3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.105 -3.979 -1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.941 -5.024 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.229 -6.152 -3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.156 -5.934 -5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.107 -4.184 -5.245 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.472 -4.817 -5.720 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.525 -5.752 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.795 -5.955 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.553 -5.080 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.560 -5.577 -9.136 1.00 0.00 H new ATOM 168 N VAL A 13 -7.690 -6.221 -0.854 1.00 0.00 N ATOM 169 CA VAL A 13 -7.775 -6.868 0.451 1.00 0.00 C ATOM 170 C VAL A 13 -6.362 -7.072 1.015 1.00 0.00 C ATOM 171 O VAL A 13 -5.492 -6.232 0.792 1.00 0.00 O ATOM 172 CB VAL A 13 -8.542 -8.208 0.346 1.00 0.00 C ATOM 173 CG1 VAL A 13 -7.685 -9.290 -0.298 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.052 -8.646 1.714 1.00 0.00 C ATOM 0 H VAL A 13 -8.050 -6.782 -1.626 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.331 -6.228 1.136 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.405 -8.051 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.254 -10.218 -0.356 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.397 -8.977 -1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.790 -9.450 0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.588 -9.590 1.617 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.209 -8.776 2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.724 -7.886 2.112 1.00 0.00 H new ATOM 184 N THR A 14 -6.105 -8.173 1.724 1.00 0.00 N ATOM 185 CA THR A 14 -4.782 -8.445 2.275 1.00 0.00 C ATOM 186 C THR A 14 -3.863 -8.963 1.164 1.00 0.00 C ATOM 187 O THR A 14 -3.275 -8.187 0.415 1.00 0.00 O ATOM 188 CB THR A 14 -4.956 -9.505 3.365 1.00 0.00 C ATOM 189 OG1 THR A 14 -5.896 -10.469 2.942 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.459 -8.946 4.674 1.00 0.00 C ATOM 0 H THR A 14 -6.800 -8.891 1.929 1.00 0.00 H new ATOM 0 HA THR A 14 -4.333 -7.544 2.692 1.00 0.00 H new ATOM 0 HB THR A 14 -3.965 -9.930 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.071 -11.098 3.673 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.559 -9.753 5.400 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.752 -8.206 5.049 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.430 -8.475 4.519 1.00 0.00 H new ATOM 198 N CYS A 15 -3.859 -10.285 0.999 1.00 0.00 N ATOM 199 CA CYS A 15 -3.140 -10.916 -0.096 1.00 0.00 C ATOM 200 C CYS A 15 -4.087 -11.784 -0.909 1.00 0.00 C ATOM 201 O CYS A 15 -4.640 -12.765 -0.416 1.00 0.00 O ATOM 202 CB CYS A 15 -1.907 -11.719 0.311 1.00 0.00 C ATOM 203 SG CYS A 15 -0.581 -11.568 -0.949 1.00 0.00 S ATOM 0 H CYS A 15 -4.348 -10.937 1.613 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.755 -10.093 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.540 -11.366 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.176 -12.768 0.437 1.00 0.00 H new ATOM 208 N PRO A 16 -4.242 -11.447 -2.193 1.00 0.00 N ATOM 209 CA PRO A 16 -5.067 -12.197 -3.120 1.00 0.00 C ATOM 210 C PRO A 16 -4.242 -13.349 -3.601 1.00 0.00 C ATOM 211 O PRO A 16 -3.860 -13.439 -4.762 1.00 0.00 O ATOM 212 CB PRO A 16 -5.302 -11.199 -4.240 1.00 0.00 C ATOM 213 CG PRO A 16 -4.018 -10.452 -4.291 1.00 0.00 C ATOM 214 CD PRO A 16 -3.548 -10.342 -2.867 1.00 0.00 C ATOM 0 HA PRO A 16 -6.000 -12.588 -2.714 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.519 -11.696 -5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.144 -10.541 -4.025 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.285 -10.976 -4.905 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.157 -9.466 -4.734 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.465 -10.443 -2.792 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.809 -9.378 -2.431 1.00 0.00 H new ATOM 222 N ASN A 17 -3.914 -14.200 -2.678 1.00 0.00 N ATOM 223 CA ASN A 17 -3.073 -15.349 -2.871 1.00 0.00 C ATOM 224 C ASN A 17 -3.057 -15.941 -1.465 1.00 0.00 C ATOM 225 O ASN A 17 -3.317 -17.119 -1.258 1.00 0.00 O ATOM 226 CB ASN A 17 -1.667 -14.958 -3.333 1.00 0.00 C ATOM 227 CG ASN A 17 -1.109 -15.911 -4.371 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.752 -16.196 -5.381 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.098 -16.409 -4.125 1.00 0.00 N ATOM 0 H ASN A 17 -4.242 -14.110 -1.716 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.425 -16.032 -3.644 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.692 -13.950 -3.747 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.999 -14.933 -2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.528 -17.055 -4.787 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.595 -16.145 -3.274 1.00 0.00 H new ATOM 236 N HIS A 18 -2.917 -15.022 -0.504 1.00 0.00 N ATOM 237 CA HIS A 18 -3.045 -15.363 0.906 1.00 0.00 C ATOM 238 C HIS A 18 -3.903 -14.330 1.619 1.00 0.00 C ATOM 239 O HIS A 18 -3.389 -13.375 2.201 1.00 0.00 O ATOM 240 CB HIS A 18 -1.733 -15.480 1.637 1.00 0.00 C ATOM 241 CG HIS A 18 -0.644 -14.719 1.071 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.262 -14.798 -0.219 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.097 -13.797 1.685 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.693 -13.935 -0.376 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.955 -13.303 0.758 1.00 0.00 N ATOM 0 H HIS A 18 -2.715 -14.038 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.510 -16.349 0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.880 -15.161 2.669 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.444 -16.531 1.667 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.028 -13.500 2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.207 -13.755 -1.309 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.664 -12.585 0.905 1.00 0.00 H new ATOM 253 N PRO A 19 -5.226 -14.514 1.592 1.00 0.00 N ATOM 254 CA PRO A 19 -6.155 -13.602 2.248 1.00 0.00 C ATOM 255 C PRO A 19 -5.850 -13.471 3.735 1.00 0.00 C ATOM 256 O PRO A 19 -6.069 -12.421 4.335 1.00 0.00 O ATOM 257 CB PRO A 19 -7.530 -14.249 2.028 1.00 0.00 C ATOM 258 CG PRO A 19 -7.249 -15.655 1.608 1.00 0.00 C ATOM 259 CD PRO A 19 -5.914 -15.630 0.932 1.00 0.00 C ATOM 0 HA PRO A 19 -6.094 -12.591 1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.126 -14.224 2.941 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.096 -13.717 1.263 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.237 -16.323 2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.021 -16.021 0.931 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.377 -16.569 1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.009 -15.466 -0.141 1.00 0.00 H new ATOM 267 N ASP A 20 -5.356 -14.550 4.331 1.00 0.00 N ATOM 268 CA ASP A 20 -5.038 -14.555 5.751 1.00 0.00 C ATOM 269 C ASP A 20 -3.757 -13.777 6.070 1.00 0.00 C ATOM 270 O ASP A 20 -3.536 -13.377 7.213 1.00 0.00 O ATOM 271 CB ASP A 20 -4.906 -15.993 6.256 1.00 0.00 C ATOM 272 CG ASP A 20 -6.233 -16.727 6.274 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.195 -16.231 5.648 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.312 -17.797 6.912 1.00 0.00 O ATOM 0 H ASP A 20 -5.168 -15.431 3.852 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.860 -14.054 6.262 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.204 -16.534 5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.486 -15.984 7.262 1.00 0.00 H new ATOM 279 N ALA A 21 -2.921 -13.523 5.072 1.00 0.00 N ATOM 280 CA ALA A 21 -1.693 -12.769 5.312 1.00 0.00 C ATOM 281 C ALA A 21 -1.750 -11.414 4.626 1.00 0.00 C ATOM 282 O ALA A 21 -1.700 -11.316 3.401 1.00 0.00 O ATOM 283 CB ALA A 21 -0.480 -13.563 4.868 1.00 0.00 C ATOM 0 H ALA A 21 -3.064 -13.820 4.107 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.601 -12.594 6.384 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.423 -12.983 5.056 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.433 -14.498 5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.557 -13.780 3.803 1.00 0.00 H new ATOM 289 N ILE A 22 -1.883 -10.379 5.432 1.00 0.00 N ATOM 290 CA ILE A 22 -1.984 -9.021 4.939 1.00 0.00 C ATOM 291 C ILE A 22 -0.667 -8.477 4.395 1.00 0.00 C ATOM 292 O ILE A 22 0.345 -8.489 5.098 1.00 0.00 O ATOM 293 CB ILE A 22 -2.425 -8.066 6.066 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.558 -8.675 6.898 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.827 -6.722 5.485 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.241 -8.751 8.374 1.00 0.00 C ATOM 0 H ILE A 22 -1.924 -10.457 6.448 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.715 -9.064 4.132 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.580 -7.911 6.737 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.462 -8.082 6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.773 -9.677 6.528 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.137 -6.056 6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.979 -6.285 4.958 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.655 -6.859 4.789 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.085 -9.192 8.905 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.355 -9.368 8.525 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.054 -7.748 8.758 1.00 0.00 H new ATOM 308 N LEU A 23 -0.689 -7.920 3.180 1.00 0.00 N ATOM 309 CA LEU A 23 0.511 -7.293 2.627 1.00 0.00 C ATOM 310 C LEU A 23 0.958 -6.200 3.597 1.00 0.00 C ATOM 311 O LEU A 23 0.180 -5.308 3.934 1.00 0.00 O ATOM 312 CB LEU A 23 0.231 -6.671 1.253 1.00 0.00 C ATOM 313 CG LEU A 23 0.528 -7.560 0.049 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.722 -8.312 -0.372 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.076 -6.724 -1.096 1.00 0.00 C ATOM 0 H LEU A 23 -1.508 -7.891 2.573 1.00 0.00 H new ATOM 0 HA LEU A 23 1.286 -8.048 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.818 -6.378 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.820 -5.759 1.161 1.00 0.00 H new ATOM 0 HG LEU A 23 1.285 -8.294 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.495 -8.942 -1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.067 -8.935 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.502 -7.600 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.284 -7.369 -1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.341 -5.971 -1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.996 -6.232 -0.780 1.00 0.00 H new ATOM 327 N VAL A 24 2.191 -6.259 4.059 1.00 0.00 N ATOM 328 CA VAL A 24 2.672 -5.259 4.991 1.00 0.00 C ATOM 329 C VAL A 24 3.329 -4.096 4.283 1.00 0.00 C ATOM 330 O VAL A 24 3.915 -4.237 3.210 1.00 0.00 O ATOM 331 CB VAL A 24 3.633 -5.862 6.018 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.014 -4.834 7.075 1.00 0.00 C ATOM 333 CG2 VAL A 24 2.991 -7.079 6.649 1.00 0.00 C ATOM 0 H VAL A 24 2.870 -6.978 3.809 1.00 0.00 H new ATOM 0 HA VAL A 24 1.796 -4.882 5.519 1.00 0.00 H new ATOM 0 HB VAL A 24 4.551 -6.165 5.515 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.698 -5.287 7.793 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.501 -3.984 6.597 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.117 -4.494 7.592 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.673 -7.511 7.381 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.065 -6.786 7.144 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.772 -7.817 5.877 1.00 0.00 H new ATOM 343 N GLU A 25 3.193 -2.942 4.899 1.00 0.00 N ATOM 344 CA GLU A 25 3.721 -1.717 4.372 1.00 0.00 C ATOM 345 C GLU A 25 5.228 -1.778 4.286 1.00 0.00 C ATOM 346 O GLU A 25 5.925 -1.800 5.301 1.00 0.00 O ATOM 347 CB GLU A 25 3.286 -0.531 5.237 1.00 0.00 C ATOM 348 CG GLU A 25 2.491 0.515 4.473 1.00 0.00 C ATOM 349 CD GLU A 25 3.357 1.334 3.536 1.00 0.00 C ATOM 350 OE1 GLU A 25 4.290 2.006 4.022 1.00 0.00 O ATOM 351 OE2 GLU A 25 3.103 1.300 2.314 1.00 0.00 O ATOM 0 H GLU A 25 2.706 -2.834 5.789 1.00 0.00 H new ATOM 0 HA GLU A 25 3.324 -1.579 3.366 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.684 -0.899 6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.170 -0.061 5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.706 0.022 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.998 1.181 5.181 1.00 0.00 H new ATOM 358 N ASP A 26 5.706 -1.763 3.058 1.00 0.00 N ATOM 359 CA ASP A 26 7.113 -1.771 2.735 1.00 0.00 C ATOM 360 C ASP A 26 7.630 -3.160 2.395 1.00 0.00 C ATOM 361 O ASP A 26 6.885 -4.131 2.420 1.00 0.00 O ATOM 362 CB ASP A 26 7.956 -1.136 3.832 1.00 0.00 C ATOM 363 CG ASP A 26 7.434 0.224 4.251 1.00 0.00 C ATOM 364 OD1 ASP A 26 7.266 1.093 3.369 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.191 0.422 5.460 1.00 0.00 O ATOM 0 H ASP A 26 5.105 -1.744 2.234 1.00 0.00 H new ATOM 0 HA ASP A 26 7.214 -1.160 1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.976 -1.797 4.699 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.984 -1.036 3.484 1.00 0.00 H new ATOM 370 N TYR A 27 8.923 -3.229 2.088 1.00 0.00 N ATOM 371 CA TYR A 27 9.591 -4.480 1.740 1.00 0.00 C ATOM 372 C TYR A 27 11.085 -4.235 1.613 1.00 0.00 C ATOM 373 O TYR A 27 11.864 -4.577 2.504 1.00 0.00 O ATOM 374 CB TYR A 27 9.065 -5.043 0.414 1.00 0.00 C ATOM 375 CG TYR A 27 9.772 -6.311 -0.029 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.386 -7.151 0.894 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.824 -6.665 -1.371 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.030 -8.305 0.490 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.465 -7.819 -1.781 1.00 0.00 C ATOM 380 CZ TYR A 27 11.066 -8.634 -0.847 1.00 0.00 C ATOM 381 OH TYR A 27 11.706 -9.784 -1.252 1.00 0.00 O ATOM 0 H TYR A 27 9.539 -2.416 2.074 1.00 0.00 H new ATOM 0 HA TYR A 27 9.388 -5.204 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.999 -5.247 0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 27 9.175 -4.285 -0.362 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.359 -6.897 1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.356 -6.028 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.503 -8.946 1.219 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.495 -8.080 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 27 11.639 -9.870 -2.226 1.00 0.00 H new ATOM 391 N ARG A 28 11.474 -3.618 0.502 1.00 0.00 N ATOM 392 CA ARG A 28 12.869 -3.291 0.238 1.00 0.00 C ATOM 393 C ARG A 28 12.995 -1.802 -0.063 1.00 0.00 C ATOM 394 O ARG A 28 13.892 -1.123 0.437 1.00 0.00 O ATOM 395 CB ARG A 28 13.395 -4.118 -0.941 1.00 0.00 C ATOM 396 CG ARG A 28 14.596 -4.986 -0.593 1.00 0.00 C ATOM 397 CD ARG A 28 14.330 -5.846 0.634 1.00 0.00 C ATOM 398 NE ARG A 28 15.062 -7.108 0.585 1.00 0.00 N ATOM 399 CZ ARG A 28 14.792 -8.089 -0.272 1.00 0.00 C ATOM 400 NH1 ARG A 28 13.807 -7.959 -1.152 1.00 0.00 N ATOM 401 NH2 ARG A 28 15.508 -9.207 -0.252 1.00 0.00 N ATOM 0 H ARG A 28 10.833 -3.332 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 28 13.465 -3.530 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.593 -4.756 -1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.668 -3.444 -1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.840 -5.626 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.464 -4.352 -0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.615 -5.296 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.262 -6.049 0.710 1.00 0.00 H new ATOM 0 HE ARG A 28 15.826 -7.246 1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.252 -7.103 -1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.605 -8.715 -1.807 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.267 -9.315 0.421 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.299 -9.958 -0.910 1.00 0.00 H new ATOM 415 N ALA A 29 12.062 -1.305 -0.871 1.00 0.00 N ATOM 416 CA ALA A 29 12.022 0.104 -1.240 1.00 0.00 C ATOM 417 C ALA A 29 10.685 0.721 -0.830 1.00 0.00 C ATOM 418 O ALA A 29 10.296 1.780 -1.327 1.00 0.00 O ATOM 419 CB ALA A 29 12.248 0.264 -2.738 1.00 0.00 C ATOM 0 H ALA A 29 11.317 -1.865 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 29 12.820 0.627 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.216 1.322 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.222 -0.146 -3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.468 -0.269 -3.283 1.00 0.00 H new ATOM 425 N GLY A 30 9.983 0.042 0.078 1.00 0.00 N ATOM 426 CA GLY A 30 8.693 0.516 0.545 1.00 0.00 C ATOM 427 C GLY A 30 7.548 -0.019 -0.294 1.00 0.00 C ATOM 428 O GLY A 30 7.766 -0.880 -1.145 1.00 0.00 O ATOM 0 H GLY A 30 10.290 -0.834 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.552 0.216 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.679 1.606 0.524 1.00 0.00 H new ATOM 432 N ASP A 31 6.324 0.468 -0.034 1.00 0.00 N ATOM 433 CA ASP A 31 5.114 0.027 -0.744 1.00 0.00 C ATOM 434 C ASP A 31 4.380 -1.024 0.097 1.00 0.00 C ATOM 435 O ASP A 31 4.184 -0.825 1.288 1.00 0.00 O ATOM 436 CB ASP A 31 5.434 -0.510 -2.150 1.00 0.00 C ATOM 437 CG ASP A 31 6.289 0.449 -2.960 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.367 1.638 -2.583 1.00 0.00 O ATOM 439 OD2 ASP A 31 6.880 0.010 -3.969 1.00 0.00 O ATOM 0 H ASP A 31 6.146 1.179 0.675 1.00 0.00 H new ATOM 0 HA ASP A 31 4.465 0.891 -0.882 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.951 -1.466 -2.061 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.503 -0.700 -2.683 1.00 0.00 H new ATOM 444 N MET A 32 3.931 -2.117 -0.530 1.00 0.00 N ATOM 445 CA MET A 32 3.200 -3.168 0.185 1.00 0.00 C ATOM 446 C MET A 32 3.752 -4.542 -0.162 1.00 0.00 C ATOM 447 O MET A 32 3.695 -4.969 -1.302 1.00 0.00 O ATOM 448 CB MET A 32 1.714 -3.115 -0.145 1.00 0.00 C ATOM 449 CG MET A 32 1.016 -1.886 0.409 1.00 0.00 C ATOM 450 SD MET A 32 -0.774 -2.079 0.502 1.00 0.00 S ATOM 451 CE MET A 32 -0.906 -3.629 1.390 1.00 0.00 C ATOM 0 H MET A 32 4.060 -2.296 -1.526 1.00 0.00 H new ATOM 0 HA MET A 32 3.331 -2.994 1.253 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.589 -3.137 -1.228 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.230 -4.008 0.250 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.405 -1.671 1.404 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.252 -1.026 -0.219 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.767 -3.594 2.058 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.031 -4.446 0.679 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.000 -3.792 1.974 1.00 0.00 H new ATOM 461 N ILE A 33 4.293 -5.225 0.828 1.00 0.00 N ATOM 462 CA ILE A 33 4.885 -6.545 0.654 1.00 0.00 C ATOM 463 C ILE A 33 3.973 -7.625 1.226 1.00 0.00 C ATOM 464 O ILE A 33 3.522 -7.517 2.356 1.00 0.00 O ATOM 465 CB ILE A 33 6.236 -6.526 1.404 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.208 -7.588 0.915 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.015 -6.663 2.903 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.664 -8.977 1.028 1.00 0.00 C ATOM 0 H ILE A 33 4.336 -4.879 1.787 1.00 0.00 H new ATOM 0 HA ILE A 33 5.025 -6.771 -0.403 1.00 0.00 H new ATOM 0 HB ILE A 33 6.694 -5.561 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.463 -7.387 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.132 -7.518 1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.977 -6.648 3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.402 -5.835 3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.508 -7.605 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.405 -9.689 0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.435 -9.194 2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.755 -9.062 0.432 1.00 0.00 H new ATOM 480 N CYS A 34 3.733 -8.686 0.470 1.00 0.00 N ATOM 481 CA CYS A 34 2.921 -9.774 0.960 1.00 0.00 C ATOM 482 C CYS A 34 3.836 -10.785 1.631 1.00 0.00 C ATOM 483 O CYS A 34 4.540 -11.518 0.961 1.00 0.00 O ATOM 484 CB CYS A 34 2.187 -10.367 -0.208 1.00 0.00 C ATOM 485 SG CYS A 34 0.742 -11.341 0.228 1.00 0.00 S ATOM 0 H CYS A 34 4.089 -8.811 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 34 2.187 -9.441 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.877 -9.560 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.876 -10.997 -0.771 1.00 0.00 H new ATOM 490 N PRO A 35 3.849 -10.836 2.965 1.00 0.00 N ATOM 491 CA PRO A 35 4.733 -11.730 3.714 1.00 0.00 C ATOM 492 C PRO A 35 4.723 -13.174 3.244 1.00 0.00 C ATOM 493 O PRO A 35 5.603 -13.944 3.616 1.00 0.00 O ATOM 494 CB PRO A 35 4.217 -11.635 5.162 1.00 0.00 C ATOM 495 CG PRO A 35 2.926 -10.894 5.085 1.00 0.00 C ATOM 496 CD PRO A 35 3.007 -10.035 3.859 1.00 0.00 C ATOM 0 HA PRO A 35 5.771 -11.424 3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.074 -12.626 5.592 1.00 0.00 H new ATOM 0 HB3 PRO A 35 4.931 -11.112 5.798 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.085 -11.584 5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.773 -10.286 5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.023 -9.847 3.429 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.452 -9.063 4.073 1.00 0.00 H new ATOM 504 N GLU A 36 3.752 -13.551 2.441 1.00 0.00 N ATOM 505 CA GLU A 36 3.676 -14.929 1.982 1.00 0.00 C ATOM 506 C GLU A 36 4.202 -15.105 0.584 1.00 0.00 C ATOM 507 O GLU A 36 5.093 -15.918 0.379 1.00 0.00 O ATOM 508 CB GLU A 36 2.267 -15.452 2.079 1.00 0.00 C ATOM 509 CG GLU A 36 1.831 -15.822 3.490 1.00 0.00 C ATOM 510 CD GLU A 36 2.829 -16.711 4.203 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.196 -17.763 3.641 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.241 -16.352 5.326 1.00 0.00 O ATOM 0 H GLU A 36 3.014 -12.938 2.095 1.00 0.00 H new ATOM 0 HA GLU A 36 4.318 -15.511 2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.584 -14.698 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.173 -16.330 1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.685 -14.911 4.070 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.867 -16.329 3.445 1.00 0.00 H new ATOM 519 N CYS A 37 3.791 -14.288 -0.375 1.00 0.00 N ATOM 520 CA CYS A 37 4.402 -14.406 -1.679 1.00 0.00 C ATOM 521 C CYS A 37 5.454 -13.328 -1.756 1.00 0.00 C ATOM 522 O CYS A 37 6.371 -13.395 -2.549 1.00 0.00 O ATOM 523 CB CYS A 37 3.416 -14.347 -2.856 1.00 0.00 C ATOM 524 SG CYS A 37 2.188 -13.020 -2.803 1.00 0.00 S ATOM 0 H CYS A 37 3.072 -13.571 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 37 4.839 -15.399 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.989 -14.247 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.889 -15.300 -2.910 1.00 0.00 H new ATOM 0 HG CYS A 37 1.427 -13.091 -3.855 1.00 0.00 H new ATOM 529 N GLY A 38 5.289 -12.341 -0.877 1.00 0.00 N ATOM 530 CA GLY A 38 6.193 -11.226 -0.750 1.00 0.00 C ATOM 531 C GLY A 38 6.056 -10.208 -1.866 1.00 0.00 C ATOM 532 O GLY A 38 7.012 -9.536 -2.254 1.00 0.00 O ATOM 0 H GLY A 38 4.505 -12.304 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.017 -10.732 0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.217 -11.599 -0.732 1.00 0.00 H new ATOM 536 N LEU A 39 4.847 -10.141 -2.381 1.00 0.00 N ATOM 537 CA LEU A 39 4.496 -9.257 -3.481 1.00 0.00 C ATOM 538 C LEU A 39 4.363 -7.790 -3.056 1.00 0.00 C ATOM 539 O LEU A 39 3.780 -7.476 -2.017 1.00 0.00 O ATOM 540 CB LEU A 39 3.177 -9.721 -4.077 1.00 0.00 C ATOM 541 CG LEU A 39 1.950 -9.071 -3.446 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.418 -7.985 -4.351 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.893 -10.101 -3.135 1.00 0.00 C ATOM 0 H LEU A 39 4.067 -10.705 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 39 5.306 -9.307 -4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.178 -9.509 -5.146 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.100 -10.803 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 39 2.241 -8.614 -2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.542 -7.526 -3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.187 -7.228 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.140 -8.416 -5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.029 -9.611 -2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.590 -10.600 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.296 -10.837 -2.439 1.00 0.00 H new ATOM 555 N VAL A 40 4.929 -6.912 -3.875 1.00 0.00 N ATOM 556 CA VAL A 40 4.899 -5.492 -3.635 1.00 0.00 C ATOM 557 C VAL A 40 3.772 -4.882 -4.438 1.00 0.00 C ATOM 558 O VAL A 40 3.524 -5.296 -5.571 1.00 0.00 O ATOM 559 CB VAL A 40 6.229 -4.829 -4.033 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.280 -3.395 -3.535 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.404 -5.631 -3.493 1.00 0.00 C ATOM 0 H VAL A 40 5.423 -7.177 -4.727 1.00 0.00 H new ATOM 0 HA VAL A 40 4.743 -5.323 -2.570 1.00 0.00 H new ATOM 0 HB VAL A 40 6.297 -4.813 -5.121 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.228 -2.942 -3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.458 -2.828 -3.972 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.191 -3.384 -2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.338 -5.149 -3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.343 -5.679 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.374 -6.641 -3.903 1.00 0.00 H new ATOM 571 N VAL A 41 3.095 -3.891 -3.881 1.00 0.00 N ATOM 572 CA VAL A 41 2.018 -3.246 -4.608 1.00 0.00 C ATOM 573 C VAL A 41 1.942 -1.746 -4.315 1.00 0.00 C ATOM 574 O VAL A 41 1.764 -1.342 -3.167 1.00 0.00 O ATOM 575 CB VAL A 41 0.619 -3.806 -4.272 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.321 -3.610 -5.450 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.675 -5.259 -3.888 1.00 0.00 C ATOM 0 H VAL A 41 3.268 -3.522 -2.946 1.00 0.00 H new ATOM 0 HA VAL A 41 2.263 -3.444 -5.652 1.00 0.00 H new ATOM 0 HB VAL A 41 0.240 -3.253 -3.412 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.304 -4.009 -5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.407 -2.547 -5.674 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.073 -4.134 -6.321 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.330 -5.614 -3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.085 -5.838 -4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.311 -5.379 -3.011 1.00 0.00 H new ATOM 587 N GLY A 42 2.029 -0.927 -5.357 1.00 0.00 N ATOM 588 CA GLY A 42 1.918 0.498 -5.179 1.00 0.00 C ATOM 589 C GLY A 42 3.248 1.186 -5.091 1.00 0.00 C ATOM 590 O GLY A 42 4.269 0.570 -4.808 1.00 0.00 O ATOM 0 H GLY A 42 2.175 -1.230 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.352 0.919 -6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.350 0.701 -4.271 1.00 0.00 H new ATOM 594 N ASP A 43 3.238 2.474 -5.325 1.00 0.00 N ATOM 595 CA ASP A 43 4.450 3.246 -5.262 1.00 0.00 C ATOM 596 C ASP A 43 4.349 4.284 -4.145 1.00 0.00 C ATOM 597 O ASP A 43 4.649 3.988 -2.991 1.00 0.00 O ATOM 598 CB ASP A 43 4.711 3.916 -6.613 1.00 0.00 C ATOM 599 CG ASP A 43 5.529 3.043 -7.544 1.00 0.00 C ATOM 600 OD1 ASP A 43 6.022 1.988 -7.091 1.00 0.00 O ATOM 601 OD2 ASP A 43 5.678 3.414 -8.727 1.00 0.00 O ATOM 0 H ASP A 43 2.402 3.009 -5.561 1.00 0.00 H new ATOM 0 HA ASP A 43 5.289 2.587 -5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.759 4.155 -7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.233 4.860 -6.453 1.00 0.00 H new ATOM 606 N ARG A 44 3.903 5.485 -4.503 1.00 0.00 N ATOM 607 CA ARG A 44 3.731 6.595 -3.554 1.00 0.00 C ATOM 608 C ARG A 44 4.897 6.714 -2.569 1.00 0.00 C ATOM 609 O ARG A 44 5.503 5.722 -2.173 1.00 0.00 O ATOM 610 CB ARG A 44 2.412 6.444 -2.791 1.00 0.00 C ATOM 611 CG ARG A 44 2.301 5.151 -2.001 1.00 0.00 C ATOM 612 CD ARG A 44 1.021 5.107 -1.180 1.00 0.00 C ATOM 613 NE ARG A 44 -0.131 5.608 -1.928 1.00 0.00 N ATOM 614 CZ ARG A 44 -0.717 4.941 -2.921 1.00 0.00 C ATOM 615 NH1 ARG A 44 -0.265 3.747 -3.284 1.00 0.00 N ATOM 616 NH2 ARG A 44 -1.758 5.468 -3.551 1.00 0.00 N ATOM 0 H ARG A 44 3.648 5.722 -5.462 1.00 0.00 H new ATOM 0 HA ARG A 44 3.711 7.513 -4.141 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.301 7.286 -2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.586 6.497 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.325 4.302 -2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.162 5.052 -1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.829 4.082 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.151 5.701 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.508 6.521 -1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.535 3.336 -2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.717 3.240 -4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.110 6.385 -3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.206 4.957 -4.311 1.00 0.00 H new ATOM 630 N VAL A 45 5.205 7.946 -2.173 1.00 0.00 N ATOM 631 CA VAL A 45 6.294 8.191 -1.230 1.00 0.00 C ATOM 632 C VAL A 45 6.477 9.680 -0.941 1.00 0.00 C ATOM 633 O VAL A 45 7.006 10.051 0.107 1.00 0.00 O ATOM 634 CB VAL A 45 7.629 7.613 -1.748 1.00 0.00 C ATOM 635 CG1 VAL A 45 8.064 8.317 -3.024 1.00 0.00 C ATOM 636 CG2 VAL A 45 8.704 7.718 -0.676 1.00 0.00 C ATOM 0 H VAL A 45 4.720 8.786 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 45 6.015 7.686 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 45 7.480 6.559 -1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.007 7.893 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.302 8.182 -3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.196 9.381 -2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.639 7.306 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.850 8.765 -0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.394 7.158 0.206 1.00 0.00 H new ATOM 646 N ILE A 46 6.052 10.530 -1.877 1.00 0.00 N ATOM 647 CA ILE A 46 6.181 11.980 -1.727 1.00 0.00 C ATOM 648 C ILE A 46 5.899 12.432 -0.292 1.00 0.00 C ATOM 649 O ILE A 46 5.098 11.821 0.415 1.00 0.00 O ATOM 650 CB ILE A 46 5.240 12.729 -2.703 1.00 0.00 C ATOM 651 CG1 ILE A 46 5.824 14.099 -3.057 1.00 0.00 C ATOM 652 CG2 ILE A 46 3.840 12.874 -2.119 1.00 0.00 C ATOM 653 CD1 ILE A 46 6.414 14.159 -4.449 1.00 0.00 C ATOM 0 H ILE A 46 5.614 10.237 -2.750 1.00 0.00 H new ATOM 0 HA ILE A 46 7.215 12.229 -1.968 1.00 0.00 H new ATOM 0 HB ILE A 46 5.158 12.138 -3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.042 14.853 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.596 14.355 -2.332 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.203 13.404 -2.828 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.423 11.886 -1.925 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.891 13.436 -1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.810 15.158 -4.634 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.218 13.428 -4.535 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.640 13.934 -5.182 1.00 0.00 H new ATOM 665 N ASP A 47 6.568 13.502 0.128 1.00 0.00 N ATOM 666 CA ASP A 47 6.396 14.032 1.476 1.00 0.00 C ATOM 667 C ASP A 47 5.417 15.204 1.488 1.00 0.00 C ATOM 668 O ASP A 47 5.312 15.948 0.513 1.00 0.00 O ATOM 669 CB ASP A 47 7.746 14.475 2.045 1.00 0.00 C ATOM 670 CG ASP A 47 7.972 13.975 3.459 1.00 0.00 C ATOM 671 OD1 ASP A 47 6.987 13.882 4.219 1.00 0.00 O ATOM 672 OD2 ASP A 47 9.135 13.679 3.804 1.00 0.00 O ATOM 0 H ASP A 47 7.234 14.019 -0.446 1.00 0.00 H new ATOM 0 HA ASP A 47 5.985 13.238 2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.546 14.109 1.401 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.802 15.564 2.035 1.00 0.00 H new ATOM 677 N VAL A 48 4.707 15.361 2.600 1.00 0.00 N ATOM 678 CA VAL A 48 3.739 16.443 2.744 1.00 0.00 C ATOM 679 C VAL A 48 4.283 17.545 3.647 1.00 0.00 C ATOM 680 O VAL A 48 4.404 18.698 3.233 1.00 0.00 O ATOM 681 CB VAL A 48 2.406 15.933 3.323 1.00 0.00 C ATOM 682 CG1 VAL A 48 1.357 17.037 3.308 1.00 0.00 C ATOM 683 CG2 VAL A 48 1.918 14.716 2.553 1.00 0.00 C ATOM 0 H VAL A 48 4.783 14.753 3.415 1.00 0.00 H new ATOM 0 HA VAL A 48 3.561 16.845 1.746 1.00 0.00 H new ATOM 0 HB VAL A 48 2.573 15.636 4.358 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.423 16.657 3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.704 17.877 3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.192 17.368 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.975 14.371 2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.769 14.983 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.660 13.920 2.622 1.00 0.00 H new ATOM 693 N GLY A 49 4.611 17.182 4.882 1.00 0.00 N ATOM 694 CA GLY A 49 5.141 18.150 5.825 1.00 0.00 C ATOM 695 C GLY A 49 4.188 19.301 6.075 1.00 0.00 C ATOM 696 O GLY A 49 4.146 20.260 5.303 1.00 0.00 O ATOM 0 H GLY A 49 4.519 16.234 5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.358 17.651 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.086 18.541 5.447 1.00 0.00 H new ATOM 700 N SER A 50 3.422 19.209 7.158 1.00 0.00 N ATOM 701 CA SER A 50 2.464 20.252 7.507 1.00 0.00 C ATOM 702 C SER A 50 1.770 19.935 8.828 1.00 0.00 C ATOM 703 O SER A 50 1.706 20.775 9.725 1.00 0.00 O ATOM 704 CB SER A 50 1.425 20.414 6.398 1.00 0.00 C ATOM 705 OG SER A 50 0.620 21.560 6.614 1.00 0.00 O ATOM 0 H SER A 50 3.446 18.424 7.808 1.00 0.00 H new ATOM 0 HA SER A 50 3.011 21.188 7.620 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.928 20.496 5.434 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.794 19.526 6.354 1.00 0.00 H new ATOM 0 HG SER A 50 -0.035 21.641 5.890 1.00 0.00 H new ATOM 711 N GLU A 51 1.249 18.717 8.938 1.00 0.00 N ATOM 712 CA GLU A 51 0.556 18.289 10.149 1.00 0.00 C ATOM 713 C GLU A 51 1.552 17.891 11.236 1.00 0.00 C ATOM 714 O GLU A 51 1.571 16.745 11.685 1.00 0.00 O ATOM 715 CB GLU A 51 -0.379 17.119 9.838 1.00 0.00 C ATOM 716 CG GLU A 51 -1.446 17.450 8.808 1.00 0.00 C ATOM 717 CD GLU A 51 -2.849 17.149 9.299 1.00 0.00 C ATOM 718 OE1 GLU A 51 -2.991 16.306 10.211 1.00 0.00 O ATOM 719 OE2 GLU A 51 -3.806 17.754 8.772 1.00 0.00 O ATOM 0 H GLU A 51 1.293 18.010 8.205 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.035 19.128 10.517 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.213 16.278 9.478 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.863 16.797 10.760 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.376 18.506 8.546 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.255 16.882 7.898 1.00 0.00 H new ATOM 726 N TRP A 52 2.372 18.850 11.656 1.00 0.00 N ATOM 727 CA TRP A 52 3.373 18.609 12.693 1.00 0.00 C ATOM 728 C TRP A 52 4.451 17.644 12.207 1.00 0.00 C ATOM 729 O TRP A 52 5.590 18.043 11.967 1.00 0.00 O ATOM 730 CB TRP A 52 2.710 18.057 13.959 1.00 0.00 C ATOM 731 CG TRP A 52 1.565 18.892 14.444 1.00 0.00 C ATOM 732 CD1 TRP A 52 1.419 20.243 14.308 1.00 0.00 C ATOM 733 CD2 TRP A 52 0.405 18.431 15.147 1.00 0.00 C ATOM 734 NE1 TRP A 52 0.238 20.649 14.881 1.00 0.00 N ATOM 735 CE2 TRP A 52 -0.402 19.556 15.403 1.00 0.00 C ATOM 736 CE3 TRP A 52 -0.030 17.176 15.582 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -1.618 19.462 16.075 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -1.237 17.086 16.250 1.00 0.00 C ATOM 739 CH2 TRP A 52 -2.019 18.222 16.490 1.00 0.00 C ATOM 0 H TRP A 52 2.364 19.804 11.294 1.00 0.00 H new ATOM 0 HA TRP A 52 3.847 19.563 12.925 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.355 17.046 13.762 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.457 17.984 14.749 1.00 0.00 H new ATOM 0 HD1 TRP A 52 2.128 20.896 13.821 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.106 21.609 14.913 1.00 0.00 H new ATOM 0 HE3 TRP A 52 0.565 16.294 15.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.223 20.337 16.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.583 16.122 16.593 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.958 18.117 17.013 1.00 0.00 H new ATOM 750 N ARG A 53 4.086 16.372 12.066 1.00 0.00 N ATOM 751 CA ARG A 53 5.027 15.351 11.613 1.00 0.00 C ATOM 752 C ARG A 53 6.247 15.288 12.529 1.00 0.00 C ATOM 753 O ARG A 53 7.322 14.854 12.115 1.00 0.00 O ATOM 754 CB ARG A 53 5.468 15.634 10.176 1.00 0.00 C ATOM 755 CG ARG A 53 5.673 14.377 9.344 1.00 0.00 C ATOM 756 CD ARG A 53 7.003 14.404 8.608 1.00 0.00 C ATOM 757 NE ARG A 53 7.254 13.157 7.887 1.00 0.00 N ATOM 758 CZ ARG A 53 7.890 12.109 8.408 1.00 0.00 C ATOM 759 NH1 ARG A 53 8.337 12.143 9.657 1.00 0.00 N ATOM 760 NH2 ARG A 53 8.075 11.018 7.675 1.00 0.00 N ATOM 0 H ARG A 53 3.147 16.024 12.259 1.00 0.00 H new ATOM 0 HA ARG A 53 4.520 14.387 11.647 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.720 16.262 9.692 1.00 0.00 H new ATOM 0 HB3 ARG A 53 6.398 16.203 10.195 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.632 13.501 9.991 1.00 0.00 H new ATOM 0 HG3 ARG A 53 4.860 14.280 8.624 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.012 15.237 7.905 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.809 14.579 9.321 1.00 0.00 H new ATOM 0 HE ARG A 53 6.921 13.085 6.925 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.195 12.977 10.227 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.823 11.335 10.047 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.731 10.984 6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 53 8.562 10.214 8.071 1.00 0.00 H new ATOM 774 N THR A 54 6.072 15.723 13.773 1.00 0.00 N ATOM 775 CA THR A 54 7.159 15.716 14.745 1.00 0.00 C ATOM 776 C THR A 54 6.620 15.915 16.158 1.00 0.00 C ATOM 777 O THR A 54 5.420 15.778 16.399 1.00 0.00 O ATOM 778 CB THR A 54 8.181 16.808 14.412 1.00 0.00 C ATOM 779 OG1 THR A 54 7.960 17.326 13.113 1.00 0.00 O ATOM 780 CG2 THR A 54 9.614 16.325 14.476 1.00 0.00 C ATOM 0 H THR A 54 5.188 16.085 14.131 1.00 0.00 H new ATOM 0 HA THR A 54 7.653 14.746 14.696 1.00 0.00 H new ATOM 0 HB THR A 54 8.038 17.577 15.171 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.622 18.023 12.922 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.286 17.147 14.230 1.00 0.00 H new ATOM 0 HG22 THR A 54 9.833 15.966 15.482 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.757 15.513 13.763 1.00 0.00 H new ATOM 788 N PHE A 55 7.510 16.240 17.091 1.00 0.00 N ATOM 789 CA PHE A 55 7.118 16.457 18.480 1.00 0.00 C ATOM 790 C PHE A 55 6.338 17.761 18.629 1.00 0.00 C ATOM 791 O PHE A 55 6.772 18.685 19.317 1.00 0.00 O ATOM 792 CB PHE A 55 8.351 16.466 19.394 1.00 0.00 C ATOM 793 CG PHE A 55 9.375 17.511 19.041 1.00 0.00 C ATOM 794 CD1 PHE A 55 10.315 17.277 18.049 1.00 0.00 C ATOM 795 CD2 PHE A 55 9.401 18.727 19.706 1.00 0.00 C ATOM 796 CE1 PHE A 55 11.258 18.234 17.727 1.00 0.00 C ATOM 797 CE2 PHE A 55 10.342 19.689 19.389 1.00 0.00 C ATOM 798 CZ PHE A 55 11.271 19.441 18.399 1.00 0.00 C ATOM 0 H PHE A 55 8.507 16.359 16.911 1.00 0.00 H new ATOM 0 HA PHE A 55 6.469 15.634 18.779 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.026 16.625 20.422 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.823 15.484 19.358 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.310 16.335 17.521 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.677 18.926 20.482 1.00 0.00 H new ATOM 0 HE1 PHE A 55 11.984 18.039 16.951 1.00 0.00 H new ATOM 0 HE2 PHE A 55 10.350 20.632 19.915 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.008 20.190 18.150 1.00 0.00 H new ATOM 808 N SER A 56 5.178 17.830 17.983 1.00 0.00 N ATOM 809 CA SER A 56 4.337 19.020 18.046 1.00 0.00 C ATOM 810 C SER A 56 5.087 20.245 17.533 1.00 0.00 C ATOM 811 O SER A 56 6.286 20.182 17.261 1.00 0.00 O ATOM 812 CB SER A 56 3.863 19.261 19.480 1.00 0.00 C ATOM 813 OG SER A 56 3.060 18.188 19.939 1.00 0.00 O ATOM 0 H SER A 56 4.799 17.076 17.410 1.00 0.00 H new ATOM 0 HA SER A 56 3.469 18.854 17.407 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.725 19.380 20.136 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.295 20.190 19.527 1.00 0.00 H new ATOM 0 HG SER A 56 2.771 18.366 20.859 1.00 0.00 H new ATOM 819 N ASN A 57 4.373 21.358 17.402 1.00 0.00 N ATOM 820 CA ASN A 57 4.971 22.599 16.920 1.00 0.00 C ATOM 821 C ASN A 57 5.070 23.626 18.043 1.00 0.00 C ATOM 822 O ASN A 57 4.589 23.396 19.154 1.00 0.00 O ATOM 823 CB ASN A 57 4.154 23.168 15.760 1.00 0.00 C ATOM 824 CG ASN A 57 5.028 23.748 14.667 1.00 0.00 C ATOM 825 OD1 ASN A 57 5.874 23.058 14.100 1.00 0.00 O ATOM 826 ND2 ASN A 57 4.828 25.027 14.366 1.00 0.00 N ATOM 0 H ASN A 57 3.380 21.427 17.623 1.00 0.00 H new ATOM 0 HA ASN A 57 5.978 22.375 16.568 1.00 0.00 H new ATOM 0 HB2 ASN A 57 3.527 22.381 15.341 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.485 23.942 16.136 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.387 25.473 13.639 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.115 25.562 14.862 1.00 0.00 H new ATOM 833 N ASP A 58 5.695 24.761 17.748 1.00 0.00 N ATOM 834 CA ASP A 58 5.856 25.825 18.733 1.00 0.00 C ATOM 835 C ASP A 58 4.650 26.760 18.725 1.00 0.00 C ATOM 836 O ASP A 58 4.109 27.099 19.777 1.00 0.00 O ATOM 837 CB ASP A 58 7.133 26.619 18.452 1.00 0.00 C ATOM 838 CG ASP A 58 7.831 27.059 19.724 1.00 0.00 C ATOM 839 OD1 ASP A 58 8.595 26.250 20.292 1.00 0.00 O ATOM 840 OD2 ASP A 58 7.615 28.212 20.151 1.00 0.00 O ATOM 0 H ASP A 58 6.099 24.968 16.834 1.00 0.00 H new ATOM 0 HA ASP A 58 5.931 25.366 19.719 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.814 26.008 17.859 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.888 27.496 17.853 1.00 0.00 H new ATOM 845 N LYS A 59 4.234 27.173 17.533 1.00 0.00 N ATOM 846 CA LYS A 59 3.093 28.069 17.390 1.00 0.00 C ATOM 847 C LYS A 59 1.817 27.283 17.103 1.00 0.00 C ATOM 848 O LYS A 59 1.858 26.219 16.484 1.00 0.00 O ATOM 849 CB LYS A 59 3.347 29.079 16.270 1.00 0.00 C ATOM 850 CG LYS A 59 4.297 30.199 16.664 1.00 0.00 C ATOM 851 CD LYS A 59 5.431 30.350 15.662 1.00 0.00 C ATOM 852 CE LYS A 59 6.348 29.136 15.667 1.00 0.00 C ATOM 853 NZ LYS A 59 6.465 28.523 14.316 1.00 0.00 N ATOM 0 H LYS A 59 4.670 26.901 16.652 1.00 0.00 H new ATOM 0 HA LYS A 59 2.964 28.606 18.330 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.755 28.555 15.405 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.396 29.513 15.961 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.746 31.137 16.734 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.709 29.997 17.653 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.018 30.491 14.663 1.00 0.00 H new ATOM 0 HD3 LYS A 59 6.009 31.244 15.897 1.00 0.00 H new ATOM 0 HE2 LYS A 59 7.337 29.430 16.019 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.966 28.395 16.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.098 27.699 14.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.525 28.219 13.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.854 29.221 13.650 1.00 0.00 H new